4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide

C16H14Cl3N4O2+ — CID 135904782

IUPAC4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c1
InChIInChI=1S/C16H13Cl3N4O2/c1-2-6-25-10-5-3-4-9(7-10)8-21-23-16(24)14-11(17)13(20)12(18)15(19)22-14/h2-5,7-8H,1,6H2,(H2,20,22)(H,23,24)/p+1/b21-8-
InChIKeyWVLINHYYRZDQIZ-WNFQYIGGSA-O
MW400.67 g/mol
LogP3.37
Rot. Bonds6

About 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135904782) has the molecular formula C16H14Cl3N4O2+ and a molecular weight of 400.67 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135904782
Molecular FormulaC16H14Cl3N4O2+
Molecular Weight400.67 g/mol
Exact Mass399.02
IUPAC Name4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c1
InChIInChI=1S/C16H13Cl3N4O2/c1-2-6-25-10-5-3-4-9(7-10)8-21-23-16(24)14-11(17)13(20)12(18)15(19)22-14/h2-5,7-8H,1,6H2,(H2,20,22)(H,23,24)/p+1/b21-8-
InChIKeyWVLINHYYRZDQIZ-WNFQYIGGSA-O
XLogP3.37
TPSA90.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135905967
4-fluoro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9016622
2-hydroxy-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6876861
N-(4-chlorophenyl)-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6002264
N-(4-chlorophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4068824
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126144862
N-(4-bromophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4600648
4-(benzenesulfonamido)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6040213
3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 92844091
N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9069405
3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3778082

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide (CID 135904782) is 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide is C=CCOc1cccc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is WVLINHYYRZDQIZ-WNFQYIGGSA-O. The full InChI is InChI=1S/C16H13Cl3N4O2/c1-2-6-25-10-5-3-4-9(7-10)8-21-23-16(24)14-11(17)13(20)12(18)15(19)22-14/h2-5,7-8H,1,6H2,(H2,20,22)(H,23,24)/p+1/b21-8-.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 400.67 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135904782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).